(4S,5R)-5-hydroxy-5-[(9R)-9-hydroxydecyl]-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one

C17H30O5 — CID 146683615

IUPAC(4S,5R)-5-hydroxy-5-[(9R)-9-hydroxydecyl]-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one
SMILESCOC1=CC(=O)[C@@](O)(CCCCCCCC[C@@H](C)O)[C@@H]1CO
InChIInChI=1S/C17H30O5/c1-13(19)9-7-5-3-4-6-8-10-17(21)14(12-18)15(22-2)11-16(17)20/h11,13-14,18-19,21H,3-10,12H2,1-2H3/t13-,14-,17-/m1/s1
InChIKeyPRAWUGHUUSVULS-CKEIUWERSA-N
MW314.42 g/mol
LogP1.94
Rot. Bonds11

About (4S,5R)-5-hydroxy-5-[(9R)-9-hydroxydecyl]-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one

(4S,5R)-5-hydroxy-5-[(9R)-9-hydroxydecyl]-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one (PubChem CID 146683615) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is (4S,5R)-5-hydroxy-5-[(9R)-9-hydroxydecyl]-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-5-hydroxy-5-[(9R)-9-hydroxydecyl]-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one
PubChem CID146683615
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name(4S,5R)-5-hydroxy-5-[(9R)-9-hydroxydecyl]-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one
SMILESCOC1=CC(=O)[C@@](O)(CCCCCCCC[C@@H](C)O)[C@@H]1CO
InChIInChI=1S/C17H30O5/c1-13(19)9-7-5-3-4-6-8-10-17(21)14(12-18)15(22-2)11-16(17)20/h11,13-14,18-19,21H,3-10,12H2,1-2H3/t13-,14-,17-/m1/s1
InChIKeyPRAWUGHUUSVULS-CKEIUWERSA-N
XLogP1.94
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-hydroxy-5-[(9R)-9-hydroxydecyl]-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one?
The IUPAC name of (4S,5R)-5-hydroxy-5-[(9R)-9-hydroxydecyl]-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one (CID 146683615) is (4S,5R)-5-hydroxy-5-[(9R)-9-hydroxydecyl]-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one.
What is the SMILES notation for (4S,5R)-5-hydroxy-5-[(9R)-9-hydroxydecyl]-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one?
The canonical SMILES for (4S,5R)-5-hydroxy-5-[(9R)-9-hydroxydecyl]-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one is COC1=CC(=O)[C@@](O)(CCCCCCCC[C@@H](C)O)[C@@H]1CO.
What is the InChIKey of (4S,5R)-5-hydroxy-5-[(9R)-9-hydroxydecyl]-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one?
The InChIKey is PRAWUGHUUSVULS-CKEIUWERSA-N. The full InChI is InChI=1S/C17H30O5/c1-13(19)9-7-5-3-4-6-8-10-17(21)14(12-18)15(22-2)11-16(17)20/h11,13-14,18-19,21H,3-10,12H2,1-2H3/t13-,14-,17-/m1/s1.
What are the key properties of (4S,5R)-5-hydroxy-5-[(9R)-9-hydroxydecyl]-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one?
(4S,5R)-5-hydroxy-5-[(9R)-9-hydroxydecyl]-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one has a molecular weight of 314.42 g/mol, XLogP of 1.94, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-hydroxy-5-[(9R)-9-hydroxydecyl]-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one is sourced from PubChem (CID 146683615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).